Structure of PDB 3ncz Chain A Binding Site BS01

Receptor Information
>3ncz Chain A (length=399) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNKNID
NFLSRYKDTINKIRDLRMKAEDYEVVKVIGRGAFGEVQLVRHKSTRKVYA
MKLLSKFEMIKRSDSAFFWEERDIMAFANSPWVVQLFYAFQDDRYLYMVM
EYMPGGDLVNLMSNYDVPEKWARFYTAEVVLALDAIHSMGFIHRDVKPDN
MLLDKSGHLKLADFGTCMKMNKEGMVRCDTAVGTPDYISPEVLKSQGGDG
YYGRECDWWSVGVFLYEMLVGDTPFYADSLVGTYSKIMNHKNSLTFPDDN
DISKEAKNLICAFLTDREVRLGRNGVEEIKRHLFFKNDQWAWETLRDTVA
PVVPDLSSDIDTSNFDDLEEDKGEEETFPIPKAFVGNQLPFVGFTYYSN
Ligand information
Ligand ID3NC
InChIInChI=1S/C16H18ClN3O2/c17-13-8-12-10(5-6-19-16(12)22)7-14(13)20-15(21)9-1-3-11(18)4-2-9/h5-9,11H,1-4,18H2,(H,19,22)(H,20,21)/t9-,11+
InChIKeyWHXKGHDWNQPZNP-JGZJWPJOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[C@H]1CC[C@H](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl
CACTVS 3.370N[CH]1CC[CH](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl
ACDLabs 12.01O=C(Nc2c(Cl)cc1c(C=CNC1=O)c2)C3CCC(N)CC3
OpenEye OEToolkits 1.7.0c1c2c(cc(c1NC(=O)C3CCC(CC3)N)Cl)C(=O)NC=C2
FormulaC16 H18 Cl N3 O2
Namecis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide
ChEMBLCHEMBL1222571
DrugBank
ZINCZINC000101362723
PDB chain3ncz Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3ncz Substituted 2H-isoquinolin-1-ones as potent Rho-kinase inhibitors: Part 2, optimization for blood pressure reduction in spontaneously hypertensive rats.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I82 A103 D202 N203 L205 A215 D216
Binding residue
(residue number reindexed from 1)		I79 A100 D199 N200 L202 A212 D213
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,IC50=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 N203 D216 T237
Catalytic site (residue number reindexed from 1) D195 K197 N200 D213 T234
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ncz, PDBe:3ncz, PDBj:3ncz
PDBsum3ncz
PubMed20678931
UniProtQ13464|ROCK1_HUMAN Rho-associated protein kinase 1 (Gene Name=ROCK1)

[Back to BioLiP]